CID 3724042

1-ethyl-2-methyl-4-phenyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₄H₁₅NO₂

SMILES

CCN1C=C(C(=C1C)C(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)

InChIKey

KGASOPILNXWTPW-UHFFFAOYSA-N

Compound name

1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 229.11028 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.117556	151.0
[M+Na]+	252.099498	159.9
[M-H]-	228.103004	155.9
[M+NH4]+	247.144103	169.2
[M+K]+	268.073438	156.2
[M+H-H2O]+	212.107540	144.2
[M+HCOO]-	274.108481	173.1
[M+CH3COO]-	288.124131	189.5
[M+Na-2H]-	250.084946	152.9
[M]+	229.10973142	152.3
[M]-	229.11082858	152.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.